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Information card for entry 4107096
Preview
| Coordinates | 4107096.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C84 H86 O2 P4 Ru2 |
|---|---|
| Calculated formula | C84 H86 O2 P4 Ru2 |
| SMILES | C(#Cc1c(cc(C#C[Ru]23456([c]7([c]2([c]3([c]5([c]67C)C)C)C)C)[P](CC[P]4(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)c(c1)OC)OC)[Ru]12345([c]6([c]1([c]2([c]4([c]56C)C)C)C)C)[P](CC[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Simultaneous Bridge-Localized and Mixed-Valence Character in Diruthenium Radical Cations Featuring Diethynylaromatic Bridging Ligands |
| Authors of publication | Mark A. Fox; Boris Le Guennic; Rachel L. Roberts; Daniel A. Brue; Dmitry S. Yufit; Judith A. K. Howard; Gabriele Manca; Jean-François Halet; František Hartl; Paul J. Low |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 18433 - 18446 |
| a | 12.2385 ± 0.0003 Å |
| b | 22.4341 ± 0.0005 Å |
| c | 13.0592 ± 0.0003 Å |
| α | 90° |
| β | 99.025 ± 0.001° |
| γ | 90° |
| Cell volume | 3541.14 ± 0.14 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0383 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for significantly intense reflections | 0.0762 |
| Weighted residual factors for all reflections included in the refinement | 0.0819 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4107096.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4107096.cif |
| 54747 | 2012-04-29 | cif/ Adding structures of 4107096 via cif-deposit CGI script. |
4107096.cif |
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Users of the data should acknowledge the original authors of the
structural data.